<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-03-23T07:43:23.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.172300339</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.172300339</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.586099625</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
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                        xFract="0.0000"
                        y3="1.86204998"
                        yFract="0.16666666"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.58615006"
                        yFract="0.49999999"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="9.31025025"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a4"
                        x3="1.86205021"
                        xFract="0.16666668"
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                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a5"
                        x3="1.86205021"
                        xFract="0.16666668"
                        y3="3.72410008"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="1.86205021"
                        xFract="0.16666668"
                        y3="7.44820026"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="3.72410008"
                        xFract="0.33333333"
                        y3="1.86204998"
                        yFract="0.16666666"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="3.72410008"
                        xFract="0.33333333"
                        y3="5.58615006"
                        yFract="0.49999999"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.72410008"
                        xFract="0.33333333"
                        y3="9.31025025"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="5.58615028"
                        xFract="0.50000001"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.58615028"
                        xFract="0.50000001"
                        y3="3.72410008"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="5.58615028"
                        xFract="0.50000001"
                        y3="7.44820026"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a13"
                        x3="7.44820026"
                        xFract="0.66666667"
                        y3="1.86204998"
                        yFract="0.16666666"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="7.44820026"
                        xFract="0.66666667"
                        y3="5.58615006"
                        yFract="0.49999999"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="7.44820026"
                        xFract="0.66666667"
                        y3="9.31025025"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a16"
                        x3="9.31025036"
                        xFract="0.83333334"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="9.31025036"
                        xFract="0.83333334"
                        y3="3.72410008"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.31025036"
                        xFract="0.83333334"
                        y3="7.44820026"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.86205049"
                        zFract="0.09507"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.72410008"
                        yFract="0.33333333"
                        z3="1.86205049"
                        zFract="0.09507"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.44820026"
                        yFract="0.66666667"
                        z3="1.86205049"
                        zFract="0.09507"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.72410008"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.86205049"
                        zFract="0.09507"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.72410008"
                        xFract="0.33333333"
                        y3="3.72410008"
                        yFract="0.33333333"
                        z3="1.86205049"
                        zFract="0.09507"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.72410008"
                        xFract="0.33333333"
                        y3="7.44820026"
                        yFract="0.66666667"
                        z3="1.86205049"
                        zFract="0.09507"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="7.44820026"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.86205049"
                        zFract="0.09507"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.44820026"
                        xFract="0.66666667"
                        y3="3.72410008"
                        yFract="0.33333333"
                        z3="1.86205049"
                        zFract="0.09507"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.44820026"
                        xFract="0.66666667"
                        y3="7.44820026"
                        yFract="0.66666667"
                        z3="1.86205049"
                        zFract="0.09507"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.00262203"
                        xFract="0.00023469"
                        y3="1.86374985"
                        yFract="0.16681881"
                        z3="3.7189471"
                        zFract="0.18987686"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="11.16749279"
                        xFract="0.99956969"
                        y3="5.58504758"
                        yFract="0.49990131"
                        z3="3.7222403"
                        zFract="0.190045"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.00298569"
                        xFract="0.00026724"
                        y3="9.30988413"
                        yFract="0.83330056"
                        z3="3.72035181"
                        zFract="0.18994858"/>
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                        id="a31"
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                        xFract="0.1667003"
                        y3="11.1690816"
                        yFract="0.9997119"
                        z3="3.72040176"
                        zFract="0.18995113"/>
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                        id="a32"
                        x3="1.85605236"
                        xFract="0.16612983"
                        y3="3.72644648"
                        yFract="0.33354335"
                        z3="3.72049459"
                        zFract="0.18995587"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="1.86274144"
                        xFract="0.16672855"
                        y3="7.4464251"
                        yFract="0.66650778"
                        z3="3.71521653"
                        zFract="0.18968639"/>
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                        xFract="0.33260172"
                        y3="1.86337032"
                        yFract="0.16678484"
                        z3="3.71660499"
                        zFract="0.18975728"/>
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                        id="a35"
                        x3="3.72774649"
                        xFract="0.33365971"
                        y3="5.58720629"
                        yFract="0.50009453"
                        z3="3.72227086"
                        zFract="0.19004656"/>
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                        id="a36"
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                        xFract="0.33346796"
                        y3="9.30942048"
                        yFract="0.83325906"
                        z3="3.71514916"
                        zFract="0.18968295"/>
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                        id="a37"
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                        xFract="0.50010474"
                        y3="0.00444691"
                        yFract="0.00039803"
                        z3="3.72217175"
                        zFract="0.1900415"/>
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                        id="a38"
                        x3="5.57465935"
                        xFract="0.49897149"
                        y3="3.7196897"
                        yFract="0.33293857"
                        z3="3.70465923"
                        zFract="0.18914737"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="5.58509271"
                        xFract="0.49990535"
                        y3="7.44475037"
                        yFract="0.66635788"
                        z3="3.72202917"
                        zFract="0.19003422"/>
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                        id="a40"
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                        xFract="0.66662892"
                        y3="1.86980669"
                        yFract="0.16736094"
                        z3="3.72363953"
                        zFract="0.19011644"/>
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                        id="a41"
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                  <bond atomRefs2="a39 a42" order="S"/>
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                  <bond atomRefs2="a39 a54" order="S"/>
                  <bond atomRefs2="a39 a51" order="S"/>
                  <bond atomRefs2="a40 a61" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a40 a67" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a70" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a52" order="S"/>
                  <bond atomRefs2="a41 a68" order="S"/>
                  <bond atomRefs2="a41 a53" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a71" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
                  <bond atomRefs2="a41 a62" order="S"/>
                  <bond atomRefs2="a41 a54" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a63" order="S"/>
                  <bond atomRefs2="a42 a60" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a72" order="S"/>
                  <bond atomRefs2="a42 a69" order="S"/>
                  <bond atomRefs2="a42 a54" order="S"/>
                  <bond atomRefs2="a43 a63" order="S"/>
                  <bond atomRefs2="a43 a72" order="S"/>
                  <bond atomRefs2="a44 a61" order="S"/>
                  <bond atomRefs2="a44 a62" order="S"/>
                  <bond atomRefs2="a44 a71" order="S"/>
                  <bond atomRefs2="a44 a70" order="S"/>
                  <bond atomRefs2="a44 a53" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a45 a62" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a45 a72" order="S"/>
                  <bond atomRefs2="a45 a71" order="S"/>
                  <bond atomRefs2="a45 a54" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a66" order="S"/>
                  <bond atomRefs2="a47 a71" order="S"/>
                  <bond atomRefs2="a47 a70" order="S"/>
                  <bond atomRefs2="a48 a72" order="S"/>
                  <bond atomRefs2="a48 a71" order="S"/>
                  <bond atomRefs2="a49 a64" order="S"/>
                  <bond atomRefs2="a49 a67" order="S"/>
                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a50 a67" order="S"/>
                  <bond atomRefs2="a50 a64" order="S"/>
                  <bond atomRefs2="a50 a65" order="S"/>
                  <bond atomRefs2="a51 a68" order="S"/>
                  <bond atomRefs2="a51 a66" order="S"/>
                  <bond atomRefs2="a51 a69" order="S"/>
                  <bond atomRefs2="a51 a65" order="S"/>
                  <bond atomRefs2="a52 a67" order="S"/>
                  <bond atomRefs2="a52 a70" order="S"/>
                  <bond atomRefs2="a53 a68" order="S"/>
                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a53 a67" order="S"/>
                  <bond atomRefs2="a53 a70" order="S"/>
                  <bond atomRefs2="a53 a73" order="S"/>
                  <bond atomRefs2="a54 a68" order="S"/>
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                  <bond atomRefs2="a54 a72" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a68 a73" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
               </bondArray>
               <formula concise="CCu54OPd18">
                  <atomArray count="1 54 1 18" elementType="C Cu O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5375.054099999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CO.54Cu.18Pd/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:73,74;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72/CRV:1.1,2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:74CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdC3O1/rB:;;s1;s1s2;s2s3;s4s5;s5s6;s6;s7;s7s8;s8s9;s10s11;s11s12;s12;s13;s13s14;s14s15;s1s4;s1s2s5;s2s3s6;s4s7s10;s5s7s8s11;s6s8s9s12;s10s13s16;s11s13s14s17;s12s14s15s18;s19s20;;s21;s30;s20s23s28;s21s24s30;s22s23s32;s23s24s32s33;s24s31s33;s22s25s34;s23s26s34s35;s24s27s35s36;s25s26s37s38;s26s27s38s39;s27s39;s42;s26s29s40s41;s27s29s41s42;s30s31;s29s44;s29s45;s34s37;s32s34s35s38;s33s35s36s39;s37s40;s38s40s41s44;s39s41s42s45;s1s4s5s7s19s20s22s23s28s32s34;s2s5s6s8s20s21s23s24s32s33s35;s3s6s9s21s24s30s31s33s36;s7s10s11s13s22s23s25s26s34s37s38s40;s8s11s12s14s23s24s26s27s35s38s39s41;s9s12s15s24s27s36s39s42;s13s16s17s25s26s40s44;s14s17s18s26s27s29s41s44s45;s15s18s27s42s43s45;s28s32s34s49s50;s32s33s35s50s51;s30s31s33s36s46s51;s34s37s38s40s49s50s52s53;s35s38s39s41s50s51s53s54;s36s39s42s51s54;s40s44s47s52s53;s29s41s44s45s47s48s53s54;s42s43s45s48s54;s53s68;s73;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-02</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">784.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Cu 22Jun2005|PAW_PBE Pd 04Jan2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Cu Pd C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.55106 .42 12.01 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.00 10.00 4.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">54 18 1 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.586099625</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                        inline="InChI=1S/CO.54Cu.18Pd/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
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